4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione

C14H18FN3O2 — CID 66069266

IUPAC4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1Cc1ccc(F)cc1CN
InChIInChI=1S/C14H18FN3O2/c1-2-12-14(20)17-13(19)8-18(12)7-9-3-4-11(15)5-10(9)6-16/h3-5,12H,2,6-8,16H2,1H3,(H,17,19,20)
InChIKeyNZJDNZBABCAVOX-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.52
Rot. Bonds4

About 4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione

4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66069266) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione
PubChem CID66069266
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1Cc1ccc(F)cc1CN
InChIInChI=1S/C14H18FN3O2/c1-2-12-14(20)17-13(19)8-18(12)7-9-3-4-11(15)5-10(9)6-16/h3-5,12H,2,6-8,16H2,1H3,(H,17,19,20)
InChIKeyNZJDNZBABCAVOX-UHFFFAOYSA-N
XLogP0.52
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione (CID 66069266) is 4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1Cc1ccc(F)cc1CN.
What is the InChIKey of 4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is NZJDNZBABCAVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-2-12-14(20)17-13(19)8-18(12)7-9-3-4-11(15)5-10(9)6-16/h3-5,12H,2,6-8,16H2,1H3,(H,17,19,20).
What are the key properties of 4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione?
4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 279.31 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66069266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).